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- ChemComp-1X3: (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1X3
NameName: (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4- ...Name: (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate

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BIRD information

TypeCyclic peptide / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C37H51N5O9S / Number of atoms: 103 / Formula weight: 741.894 / Formal charge: 0
Others

4ktc

12W

1X0

0Y9

0YA

HYP

1X1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1X3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KTC / Subcomponent: 12W, 1X0, 0Y9, 0YA, HYP, 1X1
History
Create componentJul 22, 2013
Initial releaseAug 7, 2013
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=S(=O)(NC(=O)C23NC(=O)C6N(C(=O)C(NC(=O)OC1CCCC1)CCCCCCCC3C2)CC(OC(=O)N5Cc4c(cccc4)CC5)C6)C7CC7
CACTVS 3.385O=C(N[CH]1CCCCCCC[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C1=O)OC(=O)N4CCc5ccccc5C4)C(=O)N[S](=O)(=O)C6CC6)OC7CCCC7
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN(C2)C(=O)OC3CC4C(=O)NC5(CC5CCCCCCCC(C(=O)N4C3)NC(=O)OC6CCCC6)C(=O)NS(=O)(=O)C7CC7

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SMILES CANONICAL

CACTVS 3.385O=C(N[C@H]1CCCCCCC[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CCc5ccccc5C4)C(=O)N[S](=O)(=O)C6CC6)OC7CCCC7
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN(C2)C(=O)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5CCCCCCC[C@@H](C(=O)N4C3)NC(=O)OC6CCCC6)C(=O)NS(=O)(=O)C7CC7

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InChI

InChI 1.03InChI=1S/C37H51N5O9S/c43-32-31-20-28(51-36(47)41-19-18-24-10-6-7-11-25(24)22-41)23-42(31)33(44)30(38-35(46)50-27-13-8-9-14-27)15-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)29-16-17-29/h6-7,10-11,26-31H,1-5,8-9,12-23H2,(H,38,46)(H,39,43)(H,40,45)/t26-,28-,30+,31+,37-/m1/s1

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InChIKey

InChI 1.03VQZYSHWAKCNHJX-IVYVMHIUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate

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PDB entries

Showing all 1 items

PDB-4ktc:
NS3/NS4A protease with inhibitor

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